Home > Compound List > Compound details
407-14-7 molecular structure
click picture or here to close

1-bromo-4-(trifluoromethoxy)benzene

ChemBase ID: 6635
Molecular Formular: C7H4BrF3O
Molecular Mass: 241.0052696
Monoisotopic Mass: 239.93976141
SMILES and InChIs

SMILES:
O(C(F)(F)F)c1ccc(cc1)Br
Canonical SMILES:
FC(Oc1ccc(cc1)Br)(F)F
InChI:
InChI=1S/C7H4BrF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
InChIKey:
SEAOBYFQWJFORM-UHFFFAOYSA-N

Cite this record

CBID:6635 http://www.chembase.cn/molecule-6635.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-(trifluoromethoxy)benzene
IUPAC Traditional name
1-bromo-4-(trifluoromethoxy)benzene
Synonyms
1-Bromo-4-(trifluoromethoxy)benzene
4-(Trifluoromethoxy)bromobenzene 98%
1-Bromo-4-(trifluoromethoxy)benzene
4-(Trifluoromethoxy)bromobenzene
1-溴-4-(三氟甲氧基)苯
CAS Number
407-14-7
EC Number
206-979-2
MDL Number
MFCD00040834
Beilstein Number
2046332
PubChem SID
160969942
24860653
PubChem CID
521008

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.17311  LogD (pH = 7.4) 4.17311 
Log P 4.17311  Molar Refractivity 36.7511 cm3
Polarizability 15.474467 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
153-155°C expand Show data source
155-157°C expand Show data source
80 °C/50 mmHg(lit.) expand Show data source
80°C/50mm expand Show data source
Flash Point
154.4 °F expand Show data source
67°C(152°F) expand Show data source
68 °C expand Show data source
68°C expand Show data source
Density
1.622 expand Show data source
1.622 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.461 expand Show data source
1.4610 expand Show data source
n20/D 1.461(lit.) expand Show data source
Hydrophobicity(logP)
4.173 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/37/38-43-51/53 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37-61 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H334-H335 expand Show data source
H315-H319-H335-H227-H303 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
BrC6H4OCF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 339601 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle